Gaussian 09 GINC-KIMIK2026 CBGUSER 000263145 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,8,9,3,10,6,5,7,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:33OOCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s5;s7;s2s7;s6;s6;s8;s9s13;s11;s12;s15s16;s3;s3;s4;s8;s9;s10;s10;s11;s12;s13;s14;s1;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9114.inp" -scrdir="/scratch/" chk=000263145.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000263145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 4 29 10 33 4 5 18 19 6 20 7 8 11 12 9 10 13 21 14 22 23 24 15 25 16 26 14 27 28 17 30 17 31 32 1.4343 1.0008 1.4437 0.9811 1.5485 1.5001 1.1103 1.1122 1.5147 1.1153 1.4073 1.4069 1.4029 1.4006 1.4046 1.504 1.3943 1.0896 1.3946 1.09 1.1102 1.1062 1.3971 1.0877 1.3978 1.0933 1.3998 1.0895 1.0883 1.3992 1.0882 1.3983 1.0885 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 4 10 4 4 4 5 5 18 1 1 1 3 3 6 3 3 7 4 4 11 5 5 9 5 5 13 7 7 14 2 2 2 7 7 23 6 6 15 6 6 16 8 8 14 9 9 13 11 11 17 12 12 17 15 15 16 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 33 5 18 19 18 19 19 3 6 20 6 20 20 7 8 8 11 12 12 9 10 10 13 21 21 14 22 22 7 23 24 23 24 24 15 25 25 16 26 26 14 27 27 13 28 28 17 30 30 17 31 31 16 32 32 110.3266 110.2946 111.8678 110.1851 108.2995 110.3899 111.7015 104.1062 109.6022 106.0585 107.7251 111.227 111.2643 110.7635 122.2574 118.5726 119.1691 119.2911 120.7286 119.9802 119.6749 121.8009 118.5213 120.727 119.5585 119.7144 120.7059 119.7753 119.5186 111.1212 102.677 107.6393 113.0925 112.7867 108.9259 119.8457 120.2756 119.8783 119.9361 119.2002 120.8591 120.0225 120.016 119.9614 119.7002 120.19 120.1098 120.1765 119.8857 119.9376 120.1341 119.8143 120.0515 119.9265 120.0091 120.0641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 29 29 29 33 33 33 5 5 5 18 18 18 19 19 19 4 4 18 18 19 19 1 1 3 3 20 20 3 3 8 8 3 3 7 7 4 4 12 12 4 4 11 11 5 5 10 10 5 5 5 9 9 9 5 5 21 21 7 7 22 22 6 6 25 25 6 6 26 26 8 8 27 27 11 11 30 30 12 12 31 31 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 4 4 4 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 3 6 20 7 23 24 1 6 20 1 6 20 1 6 20 7 8 7 8 7 8 11 12 11 12 11 12 9 10 9 10 13 21 13 21 15 25 15 25 16 26 16 26 14 22 14 22 2 23 24 2 23 24 14 27 14 27 13 28 13 28 17 30 17 30 17 31 17 31 9 28 9 28 16 32 16 32 15 32 15 32 59.2717 179.4344 -61.9262 -47.1578 -168.3467 76.795 -103.713 139.3291 15.3246 133.0889 16.1311 -107.8734 19.8181 -97.1397 138.8558 92.0021 -87.6416 -144.9159 35.4404 -29.5896 150.7667 161.5293 -18.5625 -79.3712 100.5369 44.9169 -135.1749 -179.8703 -0.4872 -0.2287 179.1544 179.8041 -0.2712 0.1492 -179.9261 179.608 -0.6104 -0.3008 179.4807 -179.7349 1.037 0.1726 -179.0555 0.1514 -179.6793 -179.2519 0.9174 -81.9201 32.9436 157.1076 97.4699 -147.6664 -23.5024 0.0114 179.9359 -179.9132 0.0113 0.0101 -179.9249 179.8412 -0.0938 0.1654 179.9832 -179.6171 0.2008 0.0917 -179.7969 179.3067 -0.5818 -0.0918 179.8432 179.9837 -0.0812 0.0984 179.9131 -179.7194 0.0954 -0.2274 179.9579 179.6609 -0.1538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 181 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8181 LenP2D= 27087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.64D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00564 0.00798 0.00970 0.01031 0.01452 0.01473 0.01689 0.02058 0.02068 0.02078 0.02089 0.02090 0.02101 0.02106 0.02108 0.02111 0.02115 0.02116 0.02121 0.02124 0.02141 0.02350 0.04346 0.04956 0.05304 0.05869 0.06577 0.07221 0.07885 0.08781 0.09609 0.12002 0.13616 0.14484 0.15751 0.15951 0.15984 0.15997 0.15998 0.15999 0.16000 0.16001 0.16008 0.16081 0.18953 0.20170 0.21341 0.21998 0.22000 0.22029 0.22415 0.23368 0.23764 0.24444 0.24774 0.25832 0.26304 0.30276 0.31576 0.32013 0.32274 0.32387 0.32586 0.32740 0.33025 0.33805 0.34599 0.34796 0.34849 0.34877 0.34975 0.35008 0.35036 0.35044 0.35112 0.38485 0.39968 0.41304 0.41644 0.41944 0.43186 0.44626 0.45311 0.45504 0.45743 0.45870 0.46124 0.46253 0.47443 0.48561 0.51177 1.14921 RFO step: Lambda=-1.04943394D-07. 1 2 0.00079993 0.00000084 0.00000084 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.74304 1.90907 2.83102 1.87117 2.99075 2.87764 2.08654 2.09049 2.88980 2.10573 2.70359 2.68514 2.67936 2.67347 2.68372 2.86000 2.66755 2.07304 2.66578 2.07509 2.08058 2.08935 2.66920 2.07601 2.67227 2.06622 2.67049 2.07064 2.06975 2.67430 2.07159 2.67206 2.07180 2.07133 1.94551 1.90334 2.01438 1.88330 1.85014 1.88232 1.96405 1.86278 1.95289 1.88053 1.93486 1.92539 1.87737 1.89228 2.16625 2.06043 2.05650 2.09368 2.11076 2.07863 2.09067 2.13211 2.05967 2.12999 2.07050 2.08259 2.12035 2.07639 2.08643 1.94453 1.79985 1.89429 1.97555 1.94191 1.90121 2.10634 2.09067 2.08611 2.09956 2.06313 2.12028 2.09107 2.09411 2.09791 2.07762 2.10148 2.10405 2.09451 2.09333 2.09533 2.10174 2.08897 2.09246 2.08552 2.09761 2.10003 1.01603 3.13544 -1.07973 -0.95911 -3.08353 1.18489 -1.57385 2.61601 0.55522 2.60318 0.50986 -1.55093 0.61280 -1.48052 2.74187 1.48829 -1.65709 -2.68821 0.44959 -0.63830 2.49950 2.85959 -0.29811 -1.28715 1.83833 0.76446 -2.39324 3.12164 -0.06211 -0.01617 3.08327 -3.13681 -0.01033 0.00123 3.12771 3.11616 -0.03775 -0.00962 3.11966 -3.11461 0.04893 0.01101 -3.10863 0.01907 -3.11614 -3.08211 0.06588 -1.38891 0.63009 2.77780 1.71125 -2.55295 -0.40523 0.01141 3.13841 -3.11497 0.01203 -0.00632 -3.13913 3.12885 -0.00396 0.00062 3.13512 -3.12869 0.00581 -0.00347 -3.13902 3.11545 -0.02010 -0.00882 3.12398 -3.13578 -0.00298 0.00703 3.13994 -3.12747 0.00544 -0.00562 -3.13852 3.12991 -0.00298 -0.00003 0.00000 -0.00001 0.00004 -0.00004 0.00003 0.00000 0.00001 0.00005 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00007 0.00006 -0.00004 0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00005 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00006 -0.00005 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00002 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00005 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00012 -0.00020 0.00001 -0.00012 -0.00003 -0.00001 0.00011 -0.00004 0.00000 -0.00008 -0.00001 -0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00001 -0.00003 0.00000 0.00004 0.00000 -0.00003 -0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00014 -0.00029 -0.00007 0.00018 0.00007 0.00013 -0.00019 -0.00012 0.00002 -0.00008 -0.00001 0.00002 0.00011 -0.00006 -0.00011 0.00005 0.00006 0.00001 -0.00007 0.00006 -0.00002 0.00009 -0.00007 -0.00003 -0.00002 0.00005 -0.00001 -0.00003 0.00004 -0.00009 0.00015 -0.00012 0.00004 0.00002 0.00001 -0.00006 0.00004 0.00002 -0.00001 0.00005 -0.00004 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00006 -0.00018 0.00146 0.00137 0.00134 -0.00083 -0.00075 -0.00076 -0.00108 -0.00101 -0.00101 -0.00106 -0.00099 -0.00099 0.00038 0.00040 0.00066 0.00068 0.00049 0.00051 0.00002 -0.00005 0.00001 -0.00006 0.00011 0.00004 0.00019 0.00011 0.00017 0.00009 -0.00015 -0.00020 -0.00014 -0.00018 -0.00004 0.00001 0.00003 0.00008 0.00002 0.00004 -0.00005 -0.00003 -0.00006 -0.00004 0.00001 0.00003 0.00012 0.00026 0.00032 0.00004 0.00019 0.00025 0.00000 -0.00005 0.00004 -0.00001 -0.00008 0.00002 -0.00010 -0.00001 0.00001 0.00001 -0.00004 -0.00004 0.00003 0.00005 0.00001 0.00003 0.00011 0.00002 0.00016 0.00007 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-0.00011 -0.00003 -0.00007 0.00010 -0.00005 -0.00004 0.00009 -0.00021 0.00003 0.00004 -0.00004 0.00015 0.00003 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00002 0.00002 -0.00004 0.00003 -0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00003 -0.00072 -0.00060 -0.00071 0.00333 0.00347 0.00341 -0.00043 -0.00060 -0.00049 -0.00024 -0.00042 -0.00031 -0.00027 -0.00045 -0.00034 0.00064 0.00049 0.00047 0.00032 0.00031 0.00016 0.00048 0.00046 0.00063 0.00061 0.00059 0.00057 -0.00016 -0.00017 -0.00001 -0.00002 0.00008 0.00009 -0.00006 -0.00005 0.00010 0.00003 0.00012 0.00005 -0.00008 -0.00006 -0.00010 -0.00008 0.00005 0.00017 0.00006 0.00017 0.00005 -0.00008 0.00004 0.00004 -0.00009 0.00003 0.00009 0.00010 0.00008 0.00009 -0.00003 -0.00015 -0.00014 -0.00027 -0.00006 -0.00003 0.00001 0.00004 0.00003 -0.00001 0.00001 -0.00003 -0.00004 0.00009 -0.00005 0.00008 -0.00002 0.00003 -0.00005 0.00001 0.00004 -0.00002 0.00007 0.00002 2.74291 1.90900 2.83098 1.87127 2.99048 2.87767 2.08654 2.09054 2.88998 2.10576 2.70346 2.68509 2.67929 2.67344 2.68379 2.86002 2.66747 2.07303 2.66570 2.07507 2.08058 2.08933 2.66918 2.07599 2.67224 2.06620 2.67050 2.07062 2.06974 2.67424 2.07158 2.67202 2.07179 2.07131 1.94557 1.90277 2.01437 1.88322 1.85041 1.88223 1.96401 1.86272 1.95295 1.88064 1.93477 1.92541 1.87738 1.89218 2.16613 2.06051 2.05654 2.09371 2.11072 2.07864 2.09067 2.13223 2.05955 2.12997 2.07044 2.08269 2.12029 2.07635 2.08652 1.94432 1.79988 1.89433 1.97551 1.94206 1.90124 2.10632 2.09071 2.08609 2.09957 2.06312 2.12027 2.09107 2.09415 2.09787 2.07764 2.10150 2.10401 2.09454 2.09330 2.09533 2.10173 2.08899 2.09245 2.08551 2.09758 2.10006 1.01531 3.13484 -1.08044 -0.95578 -3.08006 1.18831 -1.57428 2.61541 0.55473 2.60294 0.50944 -1.55124 0.61253 -1.48097 2.74153 1.48893 -1.65660 -2.68774 0.44991 -0.63799 2.49966 2.86008 -0.29764 -1.28652 1.83894 0.76505 -2.39267 3.12148 -0.06228 -0.01618 3.08325 -3.13673 -0.01024 0.00117 3.12766 3.11626 -0.03772 -0.00951 3.11971 -3.11469 0.04887 0.01091 -3.10871 0.01912 -3.11597 -3.08205 0.06605 -1.38886 0.63000 2.77784 1.71128 -2.55304 -0.40520 0.01150 3.13851 -3.11489 0.01212 -0.00634 -3.13928 3.12871 -0.00424 0.00056 3.13509 -3.12868 0.00584 -0.00344 -3.13903 3.11545 -0.02013 -0.00886 3.12407 -3.13584 -0.00291 0.00700 3.13997 -3.12751 0.00545 -0.00559 -3.13854 3.12998 -0.00297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000017 0.005106 0.000800 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.279922e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 4 29 10 33 4 5 18 19 6 20 7 8 11 12 9 10 13 21 14 22 23 24 15 25 16 26 14 27 28 17 30 17 31 32 1.4516 1.0102 1.4981 0.9902 1.5826 1.5228 1.1041 1.1062 1.5292 1.1143 1.4307 1.4209 1.4179 1.4147 1.4202 1.5134 1.4116 1.097 1.4107 1.0981 1.101 1.1056 1.4125 1.0986 1.4141 1.0934 1.4132 1.0957 1.0953 1.4152 1.0962 1.414 1.0964 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 4 10 4 4 4 5 5 18 1 1 1 3 3 6 3 3 7 4 4 11 5 5 9 5 5 13 7 7 14 2 2 2 7 7 23 6 6 15 6 6 16 8 8 14 9 9 13 11 11 17 12 12 17 15 15 16 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 33 5 18 19 18 19 19 3 6 20 6 20 20 7 8 8 11 12 12 9 10 10 13 21 21 14 22 22 7 23 24 23 24 24 15 25 25 16 26 26 14 27 27 13 28 28 17 30 30 17 31 31 16 32 32 111.4695 109.0533 115.4153 107.9051 106.0051 107.8492 112.5315 106.7297 111.8923 107.7467 110.8593 110.317 107.5656 108.4197 124.1169 118.0542 117.8285 119.9593 120.9375 119.0969 119.7863 122.1611 118.0101 122.0397 118.6312 119.3236 121.4869 118.9683 119.5438 111.4134 103.1241 108.5347 113.1905 111.2632 108.9313 120.6845 119.7865 119.5252 120.2959 118.2088 121.483 119.8093 119.9838 120.2016 119.0388 120.4062 120.5531 120.0068 119.9387 120.0533 120.4209 119.6889 119.8892 119.4912 120.184 120.3229 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 29 29 29 33 33 33 5 5 5 18 18 18 19 19 19 4 4 18 18 19 19 1 1 3 3 20 20 3 3 8 8 3 3 7 7 4 4 12 12 4 4 11 11 5 5 10 10 5 5 5 9 9 9 5 5 21 21 7 7 22 22 6 6 25 25 6 6 26 26 8 8 27 27 11 11 30 30 12 12 31 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 4 4 4 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 3 6 20 7 23 24 1 6 20 1 6 20 1 6 20 7 8 7 8 7 8 11 12 11 12 11 12 9 10 9 10 13 21 13 21 15 25 15 25 16 26 16 26 14 22 14 22 2 23 24 2 23 24 14 27 14 27 13 28 13 28 17 30 17 30 17 31 17 31 9 28 9 28 16 32 16 32 15 32 15 58.2144 179.6473 -61.8642 -54.9532 -176.673 67.8894 -90.1749 149.8865 31.8118 149.1514 29.2128 -88.8619 35.1109 -84.8278 157.0975 85.2728 -94.9445 -154.0231 25.7596 -36.5719 143.2108 163.8426 -17.0803 -73.7484 105.3286 43.8004 -137.1226 178.8566 -3.5587 -0.9265 176.6581 -179.726 -0.5919 0.0705 179.2046 178.5427 -2.1627 -0.5513 178.7433 -178.4538 2.8037 0.6311 -178.1114 1.0924 -178.5415 -176.5916 3.7744 -79.5784 36.1013 159.1564 98.0472 -146.2731 -23.218 0.6539 179.8178 -178.4744 0.6895 -0.3619 -179.8589 179.27 -0.227 0.0354 179.6291 -179.261 0.3327 -0.1987 -179.8524 178.5019 -1.1519 -0.5052 178.9911 -179.6672 -0.1709 0.4025 179.9051 -179.1907 0.3119 -0.3222 -179.824 179.3309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,15,16,13,14,11,12,8,9,3,10,6,5,7,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:33OOCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s5;s7;s2s7;s6;s6;s8;s9s13;s11;s12;s15s16;s3;s3;s4;s8;s9;s10;s10;s11;s12;s13;s14;s1;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.846970 0.000000 2.438280 3.436064 0.000000 1.434304 3.466073 1.548469 0.000000 3.369781 3.231289 1.500096 2.525552 0.000000 2.356544 4.907076 2.527905 1.514654 3.737033 0.000000 3.767734 2.431282 2.546421 3.405627 1.407303 4.814875 0.000000 4.453373 4.473923 2.499683 3.317616 1.406897 4.233540 2.426902 0.000000 5.043738 3.321318 3.824112 4.619750 2.431139 6.014284 1.404552 2.788388 0.000000 3.450785 1.443682 3.000547 3.669195 2.544279 5.095820 1.504020 3.822291 2.500439 0.000000 3.652968 5.970280 3.248943 2.518209 4.185089 1.402867 5.451842 4.215543 6.477607 6.043480 0.000000 2.665430 5.457651 3.458009 2.534500 4.841491 1.400566 5.778166 5.515765 7.077822 5.750132 2.427602 0.000000 5.568748 5.008053 3.791695 4.552393 2.434715 5.557121 2.805359 1.394256 2.416360 4.308710 5.478298 6.860414 0.000000 5.818547 4.538139 4.312929 5.092877 2.813495 6.330059 2.432701 2.420017 1.394581 3.793297 6.494460 7.548085 1.399820 0.000000 4.757142 7.268310 4.497379 3.804784 5.520582 2.422999 6.810742 5.484123 7.848043 7.353680 1.397148 2.798052 6.729210 7.818517 0.000000 4.050969 6.855217 4.651908 3.816423 6.033575 2.422639 7.075279 6.535635 8.350281 7.116368 2.799113 1.397757 7.893828 8.712525 2.421811 0.000000 4.917804 7.650657 5.077649 4.313231 6.319534 2.798662 7.521663 6.523663 8.688923 7.820600 2.423882 2.423071 7.838648 8.832413 1.399225 1.398276 0.000000 3.264481 4.534447 1.110278 2.194750 2.154893 2.530394 3.389052 2.658392 4.539417 3.976463 2.908026 3.440287 4.023624 4.796312 3.985666 4.390211 4.615524 0.000000 2.432128 3.187581 1.112238 2.171717 2.172846 3.076126 2.726560 3.391354 4.104192 2.644309 4.045232 3.609456 4.568863 4.855836 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13226 0.85953 0.93566 0.91589 1.12825 1.00743 1.33216 0.37130 0.28417 0.52348 1.13229 0.85956 0.94107 0.89589 1.23297 1.25602 0.97329 0.46178 0.49522 0.20512 1.17423 0.81403 0.72089 0.72658 0.87746 0.93862 0.87725 0.10585 0.26573 0.13405 1.17442 0.81395 0.74294 0.61136 0.91290 0.74742 0.90021 0.12449 0.02926 0.15262 1.17438 0.81382 0.75820 0.39227 0.90982 0.92424 0.76042 -0.15535 -0.12019 0.17754 1.17438 0.81389 0.75901 0.38698 0.90076 0.92780 0.77183 -0.16873 -0.18681 0.18506 1.17433 0.81384 0.75294 0.39984 0.92127 0.90050 0.79489 -0.14475 -0.09880 0.24254 1.17436 0.81398 0.75341 0.53308 0.93253 0.92547 0.77284 0.16358 0.08370 0.24187 1.17437 0.81400 0.75394 0.53057 0.92669 0.93312 0.76715 0.14156 0.08573 0.25485 1.17434 0.81412 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3.5404 19.1875 -48.6393 -1.9607 -0.7057 2.4424 -5.5053 11.0727 8.3904 6.7557 -3.9043 -4577.8441 -1347.5607 -248.2397 64.4120 -154.7372 -2.6837 66.1065 -60.5777 21.6919 -979.8148 -971.0002 -272.1792 32.9959 -22.7368 48.7358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,15,16,13,14,11,12,8,9,3,10,6,5,7,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:33OOCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s5;s7;s2s7;s6;s6;s8;s9s13;s11;s12;s15s16;s3;s3;s4;s8;s9;s10;s10;s11;s12;s13;s14;s1;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.682040 0.000000 2.514934 3.538791 0.000000 1.451555 3.453371 1.582637 0.000000 3.380997 3.280908 1.522782 2.625308 0.000000 2.408050 4.873178 2.554188 1.529214 3.875286 0.000000 3.719785 2.488054 2.609522 3.491991 1.430680 4.918585 0.000000 4.526388 4.512772 2.524503 3.487592 1.420915 4.503538 2.442099 0.000000 5.018581 3.383080 3.893246 4.749792 2.466247 6.182480 1.420164 2.799668 0.000000 3.321788 1.498109 3.091469 3.683006 2.577307 5.091433 1.513447 3.852623 2.515188 0.000000 3.723366 6.003645 3.233800 2.552324 4.368963 1.417858 5.629507 4.567037 6.748759 6.106437 0.000000 2.731493 5.366988 3.535726 2.562115 4.969080 1.414737 5.838940 5.779248 7.191330 5.687092 2.441862 0.000000 5.638400 5.059131 3.844815 4.746180 2.477859 5.856684 2.838493 1.411607 2.433581 4.349418 5.892790 7.139964 0.000000 5.851656 4.599877 4.388860 5.276444 2.868032 6.590099 2.469736 2.443969 1.410669 3.829530 6.874060 7.765855 1.413164 0.000000 4.852050 7.295088 4.501548 3.856426 5.714910 2.459555 6.990311 5.862719 8.128534 7.406333 1.412479 2.826737 7.182404 8.225573 0.000000 4.137828 6.779933 4.721235 3.860839 6.184937 2.453493 7.159413 6.848953 8.499421 7.063563 2.817682 1.414104 8.236661 8.984364 2.443830 0.000000 5.022347 7.633004 5.121510 4.372693 6.504986 2.843768 7.663611 6.890441 8.917637 7.825080 2.448909 2.454380 8.261220 9.192740 1.415180 1.413991 0.000000 3.378730 4.640367 1.104148 2.190518 2.137460 2.558863 3.441048 2.588709 4.574050 4.106883 2.789832 3.613097 3.984104 4.805140 3.929466 4.548931 4.683595 0.000000 2.549719 3.449538 1.106239 2.166555 2.198556 2.960077 2.839144 3.392152 4.213637 2.849372 3.872548 3.533971 4.611250 4.946029 4.984433 4.723707 5.342373 1.773729 0.000000 2.121454 3.630040 2.193371 1.114304 2.674809 2.158013 3.544926 3.206082 4.578373 4.002732 2.730717 3.357880 4.320019 4.911427 4.102004 4.542652 4.846116 2.699719 3.047368 0.000000 4.800676 5.313471 2.689886 3.530080 2.171690 4.199161 3.435036 1.097007 3.896516 4.742042 3.944265 5.533503 2.170904 3.434055 5.131220 6.433156 6.270262 2.326257 3.653273 3.238321 0.000000 5.595897 3.498154 4.780108 5.560892 3.455386 7.038118 2.175603 3.897657 1.098091 2.690130 7.714494 7.947008 3.429141 2.173344 9.098448 9.296337 9.815730 5.543807 4.941851 5.428744 4.994421 0.000000 3.048470 2.050744 2.803707 3.479579 2.801193 4.693755 2.194322 4.187474 3.397013 1.100995 5.794195 5.097641 4.929762 4.617817 6.991109 6.424018 7.264977 3.766875 2.192446 4.090570 4.917118 3.661999 0.000000 4.345695 2.125983 4.131816 4.787915 3.467251 6.187514 2.174079 4.604992 2.631081 1.105635 7.203971 6.728631 4.842722 4.035291 8.498530 8.098672 8.896793 5.095014 3.809189 5.075753 5.576009 2.358306 1.795684 0.000000 4.114506 6.045801 3.198077 2.752771 4.001280 2.182835 5.336277 3.884340 6.289754 6.065823 1.098580 3.438713 5.119506 6.214467 2.175172 3.916168 3.441294 2.671264 4.068407 2.574978 3.140157 7.311628 5.916390 7.141731 0.000000 2.322508 4.839852 3.701770 2.740500 5.073362 2.158557 5.698447 6.092448 7.084188 5.268483 3.423372 1.093398 7.400605 7.839304 3.919684 2.193212 3.453299 4.046699 3.459822 3.634942 6.033370 7.717584 4.618488 6.241721 4.329106 0.000000 6.555197 6.115550 4.701478 5.545333 3.463855 6.511498 3.934173 2.176985 3.430977 5.445040 6.330541 7.853312 1.095736 2.180723 7.535335 8.853567 8.720389 4.653218 5.531769 5.026433 2.496492 4.340160 6.009521 5.917439 5.434086 8.219901 0.000000 6.878794 5.428499 5.483929 6.341392 3.963241 7.659040 3.460280 3.440600 2.180270 4.694802 7.899801 8.847765 2.184086 1.095264 9.242959 10.065609 10.247742 5.873996 6.023048 5.915791 4.342877 2.506494 5.547077 4.712249 7.187453 8.913733 2.521136 0.000000 1.010237 1.684423 2.720451 2.049640 3.145290 3.312987 3.107916 4.374758 4.323448 2.534280 4.541691 3.734747 5.303674 5.289542 5.758116 5.144118 6.011530 3.753206 2.727675 2.442281 4.869068 4.775834 2.496303 3.501157 4.764407 3.260463 6.287502 6.264555 0.000000 5.834730 8.181240 5.250551 4.729101 6.326695 3.450360 7.672057 6.246391 8.711670 8.237504 2.177699 3.922923 7.488380 8.646138 1.096236 3.439137 2.181362 4.546855 5.826517 4.819348 5.379757 9.728256 7.877055 9.324688 2.500982 5.015739 7.689698 9.614446 6.697767 0.000000 4.758310 7.352848 5.584097 4.737002 7.070496 3.443731 7.945964 7.831504 9.321472 7.684873 3.914007 2.176563 9.220155 9.900022 3.438337 1.096351 2.178622 5.479066 5.427091 5.479136 7.465495 10.057097 6.966562 8.670120 5.012464 2.528288 9.878279 10.987359 5.742494 4.346888 0.000000 6.084909 8.711004 6.176441 5.468770 7.560480 3.939866 8.738808 7.892297 9.988415 8.897272 3.443080 3.448241 9.255353 10.230699 2.182651 2.183067 1.096099 5.673881 6.362956 5.921161 7.211274 10.895705 8.303725 9.961185 4.346655 4.363463 9.661527 11.278861 7.081804 2.515281 2.513726 0.000000 3.329403 0.990179 4.093136 3.948779 3.547005 5.421643 2.642359 4.568044 3.162103 2.047752 6.438421 6.046009 4.883773 4.293275 7.776538 7.454520 8.223881 5.161527 4.205286 3.849311 5.432736 3.170993 2.884411 2.440776 6.349247 5.594034 5.890463 5.002108 2.338788 8.600918 8.079993 9.310512 0.000000 0.9570380 0.2480102 0.2047320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 200 200 200 200 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8154 LenP2D= 26835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.16D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -730.380001130142 -730.470612931068 -0.090611800925 -730.645355719458 -0.174742788390 -730.656366042603 -0.011010323145 -730.661618458113 -0.005252415510 -730.662123188794 -0.000504730681 -730.662137182786 -0.000013993992 -730.662139188912 -0.000002006126 -730.662183980070 -0.000044791159 -730.662184192053 -0.000000211983 -730.662184201916 -0.000000009863 -730.662184326688 -0.000000124772 -730.662184332560 -0.000000005872 -730.662184332684 -0.000000000123 -730.662184332703 -0.000000000020 -730.662184332693 0.000000000010 -730.662184333 16 7.276844072110e+02 -3.986761778958e+03 1.386261046516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39722001e+00 -7.89609756e-01 1.11465324e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003251612 0.021813956 -0.006649856 -0.018874519 0.014959354 -0.020882238 -0.001018404 -0.003774988 0.016778014 -0.006522281 0.005650022 -0.004915099 -0.007693358 -0.002199773 0.008070121 0.009088359 -0.002543302 -0.005459924 0.006241428 0.008078276 0.005755589 -0.004244674 -0.001501662 -0.000488967 0.006216981 0.003471060 -0.001247891 0.002602577 0.002217359 0.017779902 0.001795153 -0.001800165 0.000143103 0.002819380 0.011561081 0.001823627 0.001751709 -0.011460419 -0.002183571 0.009630249 -0.005891174 -0.003574157 -0.002705684 -0.010221316 -0.000377969 -0.005787404 0.005542892 0.002424594 -0.010473451 -0.002616966 0.001440613 0.002841864 -0.001530185 -0.004810066 -0.003267607 -0.002505073 -0.005349513 -0.001888386 -0.006440694 0.005361027 -0.003924715 -0.001875315 0.001609017 0.004057928 0.003308430 0.000382166 0.007037176 -0.002721001 0.000050141 0.001608172 -0.003818805 0.003951446 0.004678179 -0.004515931 -0.001953528 0.001121147 -0.000766690 -0.001285608 0.000461924 -0.004338399 -0.000184367 0.004326992 -0.002192143 -0.000873725 0.003186084 0.001534418 -0.000232030 -0.001910378 -0.005261633 -0.000585300 -0.003603459 0.003552655 0.001053577 -0.005468954 -0.001561971 0.000530750 0.004666362 -0.002151897 -0.006099878 0.021813956 0.006365483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -730.672887274346 -730.672911094657 -0.000023820311 -730.672910791898 0.000000302759 -730.672911250383 -0.000000458485 -730.672911278719 -0.000000028336 -730.672911281419 -0.000000002700 -730.672911281561 -0.000000000141 -730.672911281583 -0.000000000023 -730.672911282 8 7.269021020106e+02 -3.953785821898e+03 1.370296782275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792100 -18.724825 -9.965022 -9.947674 -9.928070 -9.927091 -9.921053 -9.919093 -9.918097 -9.914825 -9.900857 -9.900746 -9.896860 -9.895598 -9.894599 -9.893539 -9.886013 -0.952522 -0.900137 -0.793415 -0.764237 -0.718522 -0.707258 -0.682431 -0.661017 -0.643636 -0.625125 -0.577455 -0.551894 -0.534838 -0.532501 -0.506582 -0.479902 -0.458750 -0.449147 -0.442073 -0.431409 -0.420708 -0.401832 -0.391560 -0.385475 -0.383106 -0.376908 -0.367511 -0.359786 -0.355591 -0.340279 -0.330476 -0.322492 -0.314208 -0.306261 -0.303517 -0.291610 -0.284691 -0.265251 -0.245916 -0.237473 -0.226343 -0.214389 -0.209208 -0.193805 -0.059961 -0.051965 -0.027707 -0.022640 0.028032 0.066875 0.084389 0.088663 0.094394 0.100972 0.108367 0.113295 0.116598 0.124807 0.126463 0.130419 0.139952 0.144693 0.152945 0.154436 0.166926 0.171239 0.180475 0.184778 0.193369 0.207914 0.214328 0.225119 0.231725 0.241705 0.245970 0.254968 0.256877 0.268277 0.280065 0.287487 0.290353 0.292976 0.297209 0.317208 0.329813 0.334356 0.340445 0.345664 0.349288 0.352914 0.357575 0.359265 0.365953 0.371320 0.373464 0.379734 0.383004 0.391453 0.404067 0.407631 0.407945 0.411839 0.417269 0.432398 0.434701 0.444879 0.452083 0.460271 0.462712 0.470247 0.494729 0.501464 0.503439 0.532952 0.550827 0.554285 0.565270 0.580736 0.607844 0.612635 0.628102 0.636775 0.642660 0.651810 0.666187 0.677930 0.703236 0.721048 0.736548 0.755309 0.766575 0.791147 0.804969 0.822741 0.840350 0.891690 0.900397 0.907312 0.921099 0.931209 0.951309 0.966936 0.972347 1.002981 1.010130 1.032984 1.047404 1.051527 1.076200 1.092619 1.109133 1.129689 1.156104 1.167758 1.170555 1.181056 1.199591 1.243074 1.248528 1.289314 1.309953 1.343417 1.360225 1.433489 1.483057 1.502040 1.626256 1.810927 22.281080 22.359932 22.514362 22.546992 22.565389 22.568566 22.592433 22.625718 22.659231 22.667555 22.680547 22.694896 22.699484 22.779020 22.794353 41.458862 41.587360 29.118730 29.117543 15.958443 15.960046 15.955493 15.954109 15.954799 15.955704 15.955901 15.954521 15.954553 15.955451 15.956014 15.954901 15.956257 15.956051 15.954610 2.536508 2.497838 1.502533 1.509366 1.544928 1.609620 1.625078 1.608881 1.625292 1.613275 1.553703 1.426277 1.455512 1.481484 1.484288 1.425901 1.175913 1.025890 1.346136 1.513186 1.317877 1.348297 1.327873 1.317773 1.407346 1.314706 1.386636 1.202876 1.257135 1.322422 1.103275 1.602428 1.458919 1.574957 1.087349 1.479590 1.483559 1.943916 1.851021 1.288487 1.723469 1.180720 1.346288 1.989396 1.537008 1.398798 1.376651 1.420576 1.521846 1.706478 1.204694 1.459106 1.278470 1.418872 1.672986 1.421998 1.287607 1.162506 1.284600 1.232567 1.162392 1.245387 1.260365 1.298965 1.189099 1.253853 1.410744 1.438669 1.496680 1.539784 1.431924 1.414969 1.228630 1.311413 1.605443 1.092682 1.180172 1.527089 1.647249 1.364921 1.519926 1.409301 1.407505 1.997730 1.450925 1.911749 1.650935 1.944275 1.757198 1.937568 1.734618 1.706561 1.711554 1.985587 1.541749 1.693517 1.608837 1.755373 1.599107 1.735535 1.652294 1.698253 1.744152 1.999173 2.019977 2.222903 2.016468 1.864992 1.899365 1.917794 2.075947 1.746997 1.981146 1.849635 1.874410 2.234898 2.173350 2.164670 2.656297 2.602784 2.110305 2.772338 2.631484 2.180495 2.229404 1.883417 2.653435 2.365353 2.583964 2.532257 2.315067 2.431895 2.772831 2.747867 2.738730 2.922096 3.050595 2.923845 2.935568 3.026049 2.917125 2.843217 2.983775 2.990791 2.999203 2.837743 2.876855 3.010245 2.852296 2.810956 2.672673 2.759127 2.968841 2.633892 2.907714 2.595761 2.658571 2.936931 2.756799 2.783455 2.777167 2.899088 2.896487 2.891168 2.948870 3.000236 4.707887 5.061780 57.412354 57.406594 57.411439 57.410420 57.404598 57.406245 57.396022 57.407264 57.398869 57.383350 57.394894 57.393187 57.395205 57.383052 57.383384 105.850027 105.845416 7.269021020106D+02 PT2795.200S Tue Mar 6 21:25:22 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.490120 -0.453202 -0.634693 -0.209572 0.364849 0.435843 0.243396 -0.394819 -0.381961 -0.504623 -0.428735 -0.393105 -0.239188 -0.245827 -0.235273 -0.228075 -0.247540 0.246697 0.231785 0.215025 0.247083 0.240535 0.222358 0.220446 0.231235 0.287454 0.234151 0.235266 0.392390 0.224930 0.227557 0.228218 0.357516 0.00000 -9.92709 -9.92105 -9.91909 -9.91810 -9.91483 -9.90086 -9.90075 -9.89686 -9.89560 -9.89460 -9.89354 -9.88601 -0.95252 -0.90014 -0.79341 -0.76424 -0.71852 -0.70726 -0.68243 -0.66102 -0.64364 -0.62512 -0.57746 -0.55189 -0.53484 -0.53250 -0.50658 -0.47990 -0.45875 -0.44915 -0.44207 -0.43141 -0.42071 -0.40183 -0.39156 -0.38547 -0.38311 -0.37691 -0.36751 -0.35979 -0.35559 -0.34028 -0.33048 -0.32249 -0.31421 -0.30626 -0.30352 -0.29161 -0.28469 -0.26525 -0.24592 -0.23747 -0.22634 -0.21439 -0.20921 -0.19381 -0.05996 -0.05196 -0.02771 -0.02264 0.02803 0.06687 0.08439 0.08866 0.09439 0.10097 0.10837 0.11330 0.11660 0.12481 0.12646 0.13042 0.13995 0.14469 0.15294 0.15444 0.16693 0.17124 0.18048 0.18478 0.19337 0.20791 0.21433 0.22512 0.23173 0.24171 0.24597 0.25497 0.25688 0.26828 0.28007 0.28749 0.29035 0.29298 0.29721 0.31721 0.32981 0.33436 0.34044 0.34566 0.34929 0.35291 0.35757 0.35926 0.36595 0.37132 0.37346 0.37973 0.38300 0.39145 0.40407 0.40763 0.40794 0.41184 0.41727 0.43240 0.43470 0.44488 0.45208 0.46027 0.46271 0.47025 0.49473 0.50146 0.50344 0.53295 0.55083 0.55428 0.56527 0.58074 0.60784 0.61263 0.62810 0.63677 0.64266 0.65181 0.66619 0.67793 0.70324 0.72105 0.73655 0.75531 0.76658 0.79115 0.80497 0.82274 0.84035 0.89169 0.90040 0.90731 0.92110 0.93121 0.95131 0.96694 0.97235 1.00298 1.01013 1.03298 1.04740 1.05153 1.07620 1.09262 1.10913 1.12969 1.15610 1.16776 1.17056 1.18106 1.19959 1.24307 1.24853 1.28931 1.30995 1.34342 1.36022 1.43349 1.48306 1.50204 1.62626 1.81093 22.28108 22.35993 22.51436 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13228 0.85953 0.93527 0.91878 1.13379 1.00555 1.31963 0.35986 0.30382 0.52836 1.13235 0.85952 0.94234 0.91121 1.18165 1.28283 0.97276 0.43110 0.52687 0.23858 1.17428 0.81405 0.72140 0.72185 0.86058 0.93986 0.87441 0.09898 0.27928 0.14574 1.17446 0.81398 0.73873 0.62361 0.89345 0.75109 0.89354 0.11675 0.03580 0.15442 1.17443 0.81387 0.75680 0.41948 0.90130 0.91390 0.75201 -0.15611 -0.15025 0.18479 1.17441 0.81393 0.75792 0.40518 0.89332 0.91997 0.76629 -0.15986 -0.19004 0.18762 1.17437 0.81387 0.75216 0.42684 0.91426 0.89122 0.78707 -0.13407 -0.11184 0.24138 1.17440 0.81401 0.75334 0.55344 0.92585 0.91960 0.76463 0.15632 0.09620 0.24996 1.17441 0.81403 0.75368 0.54387 0.92068 0.92678 0.75982 0.11835 0.09877 0.25990 1.17440 0.81411 0.73808 0.71864 0.96187 0.88347 0.74636 0.24876 0.11145 0.10194 1.17438 0.81406 0.74904 0.54755 0.91767 0.91977 0.77917 0.12128 0.13681 0.25816 1.17439 0.81403 0.75295 0.56002 0.90862 0.95159 0.75055 0.03151 0.23016 0.22373 1.17442 0.81413 0.75670 0.52737 0.91057 0.93928 0.75171 -0.01955 0.14380 0.23332 1.17441 0.81416 0.75423 0.53609 0.93195 0.91262 0.76306 0.11753 0.00387 0.23931 1.17442 0.81415 0.75491 0.51808 0.90890 0.93058 0.76396 0.00290 0.12488 0.23778 1.17442 0.81414 0.75475 0.52275 0.91889 0.92303 0.75984 0.05773 0.04708 0.24931 1.17442 0.81418 0.75460 0.53292 0.92758 0.90885 0.76623 0.14280 -0.01797 0.24195 0.51359 0.24306 0.50902 0.25902 0.51493 0.28394 0.51620 0.24642 0.51593 0.25243 0.51435 0.24775 0.51560 0.26144 0.51678 0.26055 0.51038 0.20105 0.51560 0.25336 0.51553 0.25167 0.45679 0.14449 0.51674 0.26279 0.51648 0.26174 0.51637 0.25976 0.48208 0.15793 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.496886 -0.479207 -0.630430 -0.195839 0.389780 0.431256 0.244741 -0.407753 -0.370290 -0.499074 -0.417888 -0.397563 -0.231759 -0.247228 -0.230557 -0.221933 -0.245556 0.243345 0.231960 0.201123 0.237379 0.231637 0.237897 0.222957 0.222664 0.288569 0.231038 0.232801 0.398714 0.220471 0.221777 0.223870 0.359985 0.00000 1.57420416e+00 -7.61791434e-01 1.51280259e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0012 -1.9363 0.3845 4.4617 -84.5397 -97.4703 -104.0199 4.9078 -6.1217 3.5169 10.8036 -2.1270 -8.6766 4.9078 -6.1217 3.5169 28.8297 -47.5040 -2.7610 4.2023 6.2976 -3.3910 11.2382 8.0694 6.5922 -4.9008 -4822.3783 -1329.0894 -252.4192 119.8482 -161.1797 52.3496 74.8162 -58.4113 34.6462 -999.5147 -1033.4049 -271.1702 30.7903 -26.5415 70.0559 0 -730.6729113 8.166E-9 2.238E-5 8.0322268,-1.5813534,-6.4508734,3.6488077,-4.5513026,2.6147503 C01 [X(C15H16O2)] 1.5742042 -0.7617914 0.1512803 @ -0.000001952 -0.000041377 -0.000006061 -0.000010930 0.000076516 0.000028273 -0.000025442 0.000064927 -0.000032818 0.000049536 0.000032002 0.000044590 0.000034391 -0.000026059 -0.000027542 -0.000054790 -0.000045621 0.000002194 -0.000071385 -0.000019234 -0.000010938 0.000031135 0.000000220 -0.000000328 0.000038875 -0.000026207 -0.000010598 0.000057182 -0.000015125 0.000012666 0.000005294 0.000020445 0.000010584 -0.000010969 -0.000004357 0.000003999 -0.000022125 0.000011605 0.000004903 -0.000009032 0.000020425 0.000012414 -0.000010857 0.000021196 -0.000000073 0.000007119 -0.000008091 -0.000004445 0.000014209 -0.000003303 -0.000008984 -0.000000973 -0.000010998 -0.000008871 0.000006257 -0.000002917 0.000011290 -0.000000997 0.000000928 -0.000008528 -0.000002889 0.000008177 -0.000000971 -0.000008913 0.000000059 0.000008828 -0.000015392 -0.000013139 -0.000003456 -0.000014965 0.000011764 0.000007794 -0.000006461 0.000004380 -0.000000397 -0.000000326 -0.000010235 0.000001159 0.000002589 0.000006145 -0.000004975 -0.000006643 -0.000000888 -0.000004493 0.000000762 0.000015529 -0.000001516 0.000001406 0.000003398 -0.000003459 0.000002116 -0.000005787 0.000000218 0.000004892 -0.000002790 -0.000001792 0.000019278 -0.000061587 -0.000008665 212.15929999999992 AuxInfo=1/0/N:17,15,16,13,14,11,12,8,9,3,10,6,5,7,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:33OOCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s5;s7;s2s7;s6;s6;s8;s9s13;s11;s12;s15s16;s3;s3;s4;s8;s9;s10;s10;s11;s12;s13;s14;s1;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000263145 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,8,9,3,10,6,5,7,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:33OOCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s5;s7;s2s7;s6;s6;s8;s9s13;s11;s12;s15s16;s3;s3;s4;s8;s9;s10;s10;s11;s12;s13;s14;s1;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13018.inp" -scrdir="/scratch/" chk=000263145-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000263145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000049 0.031258 0.013053 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.069669e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1125.9140009209 202 472 202 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,15,16,13,14,11,12,8,9,3,10,6,5,7,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:33OOCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s5;s7;s2s7;s6;s6;s8;s9s13;s11;s12;s15s16;s3;s3;s4;s8;s9;s10;s10;s11;s12;s13;s14;s1;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.682040 0.000000 2.514935 3.538791 0.000000 1.451556 3.453372 1.582636 0.000000 3.380998 3.280908 1.522783 2.625308 0.000000 2.408050 4.873178 2.554188 1.529214 3.875287 0.000000 3.719786 2.488055 2.609522 3.491991 1.430679 4.918585 0.000000 4.526388 4.512772 2.524503 3.487591 1.420915 4.503538 2.442099 0.000000 5.018582 3.383081 3.893246 4.749792 2.466246 6.182480 1.420164 2.799668 0.000000 3.321788 1.498109 3.091469 3.683006 2.577306 5.091433 1.513447 3.852623 2.515188 0.000000 3.723366 6.003646 3.233801 2.552324 4.368964 1.417859 5.629507 4.567038 6.748760 6.106438 0.000000 2.731493 5.366988 3.535726 2.562115 4.969080 1.414737 5.838940 5.779248 7.191331 5.687091 2.441862 0.000000 5.638400 5.059131 3.844815 4.746179 2.477859 5.856684 2.838492 1.411606 2.433582 4.349418 5.892789 7.139964 0.000000 5.851656 4.599877 4.388860 5.276443 2.868031 6.590099 2.469736 2.443969 1.410668 3.829530 6.874060 7.765855 1.413164 0.000000 4.852050 7.295089 4.501548 3.856426 5.714910 2.459555 6.990311 5.862719 8.128535 7.406333 1.412479 2.826737 7.182403 8.225573 0.000000 4.137828 6.779933 4.721235 3.860839 6.184938 2.453492 7.159413 6.848952 8.499421 7.063563 2.817682 1.414104 8.236660 8.984364 2.443830 0.000000 5.022347 7.633004 5.121511 4.372694 6.504987 2.843768 7.663611 6.890441 8.917638 7.825080 2.448909 2.454380 8.261220 9.192740 1.415181 1.413991 0.000000 3.378731 4.640368 1.104148 2.190517 2.137460 2.558863 3.441048 2.588709 4.574050 4.106883 2.789833 3.613098 3.984104 4.805140 3.929466 4.548931 4.683596 0.000000 2.549719 3.449538 1.106239 2.166555 2.198557 2.960077 2.839144 3.392152 4.213638 2.849372 3.872549 3.533971 4.611250 4.946030 4.984433 4.723707 5.342373 1.773729 0.000000 2.121455 3.630041 2.193372 1.114304 2.674810 2.158013 3.544927 3.206082 4.578374 4.002732 2.730717 3.357880 4.320019 4.911428 4.102004 4.542651 4.846115 2.699719 3.047369 0.000000 4.800677 5.313472 2.689886 3.530079 2.171690 4.199161 3.435036 1.097007 3.896517 4.742042 3.944265 5.533503 2.170904 3.434055 5.131220 6.433156 6.270262 2.326257 3.653274 3.238322 0.000000 5.595898 3.498154 4.780108 5.560891 3.455386 7.038118 2.175603 3.897658 1.098091 2.690129 7.714495 7.947008 3.429141 2.173344 9.098448 9.296336 9.815730 5.543807 4.941851 5.428745 4.994422 0.000000 3.048470 2.050744 2.803707 3.479579 2.801192 4.693755 2.194322 4.187474 3.397013 1.100994 5.794196 5.097641 4.929761 4.617816 6.991109 6.424018 7.264978 3.766875 2.192447 4.090571 4.917118 3.661998 0.000000 4.345695 2.125983 4.131816 4.787915 3.467250 6.187513 2.174079 4.604992 2.631081 1.105635 7.203971 6.728630 4.842722 4.035291 8.498529 8.098671 8.896793 5.095013 3.809189 5.075753 5.576009 2.358306 1.795683 0.000000 4.114506 6.045801 3.198077 2.752770 4.001280 2.182835 5.336276 3.884340 6.289754 6.065823 1.098580 3.438713 5.119506 6.214466 2.175172 3.916168 3.441294 2.671263 4.068407 2.574977 3.140157 7.311628 5.916389 7.141730 0.000000 2.322507 4.839852 3.701770 2.740500 5.073362 2.158556 5.698447 6.092448 7.084188 5.268483 3.423372 1.093398 7.400604 7.839303 3.919683 2.193212 3.453299 4.046699 3.459821 3.634941 6.033370 7.717584 4.618488 6.241721 4.329106 0.000000 6.555198 6.115550 4.701478 5.545333 3.463856 6.511498 3.934173 2.176985 3.430978 5.445041 6.330541 7.853312 1.095736 2.180724 7.535335 8.853566 8.720390 4.653218 5.531769 5.026433 2.496493 4.340160 6.009521 5.917440 5.434086 8.219901 0.000000 6.878795 5.428499 5.483929 6.341392 3.963241 7.659040 3.460280 3.440600 2.180270 4.694802 7.899801 8.847765 2.184086 1.095264 9.242959 10.065609 10.247742 5.873996 6.023048 5.915792 4.342878 2.506495 5.547077 4.712249 7.187453 8.913733 2.521136 0.000000 1.010237 1.684424 2.720451 2.049641 3.145290 3.312987 3.107916 4.374758 4.323448 2.534280 4.541691 3.734747 5.303674 5.289541 5.758116 5.144118 6.011530 3.753206 2.727675 2.442281 4.869068 4.775834 2.496303 3.501156 4.764406 3.260463 6.287503 6.264556 0.000000 5.834730 8.181240 5.250550 4.729100 6.326695 3.450360 7.672057 6.246391 8.711670 8.237504 2.177698 3.922923 7.488380 8.646138 1.096236 3.439136 2.181362 4.546855 5.826517 4.819347 5.379757 9.728256 7.877054 9.324687 2.500983 5.015739 7.689697 9.614446 6.697767 0.000000 4.758309 7.352848 5.584097 4.737003 7.070496 3.443731 7.945964 7.831504 9.321472 7.684873 3.914007 2.176563 9.220155 9.900022 3.438338 1.096352 2.178623 5.479066 5.427091 5.479135 7.465495 10.057097 6.966562 8.670119 5.012464 2.528288 9.878278 10.987359 5.742494 4.346889 0.000000 6.084909 8.711004 6.176441 5.468771 7.560480 3.939866 8.738808 7.892297 9.988416 8.897272 3.443080 3.448242 9.255353 10.230699 2.182651 2.183067 1.096099 5.673881 6.362956 5.921161 7.211273 10.895705 8.303725 9.961185 4.346656 4.363464 9.661527 11.278861 7.081804 2.515281 2.513727 0.000000 3.329403 0.990179 4.093136 3.948779 3.547005 5.421643 2.642359 4.568044 3.162103 2.047751 6.438421 6.046009 4.883772 4.293274 7.776538 7.454520 8.223881 5.161526 4.205286 3.849311 5.432736 3.170993 2.884410 2.440776 6.349247 5.594034 5.890462 5.002108 2.338789 8.600918 8.079993 9.310513 0.000000 C15H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,15,16,13,14,11,12,8,9,3,10,6,5,7,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:33OOCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s5;s7;s2s7;s6;s6;s8;s9s13;s11;s12;s15s16;s3;s3;s4;s8;s9;s10;s10;s11;s12;s13;s14;s1;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9570379 0.2480102 0.2047320 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8154 LenP2D= 26835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.16D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -730.410223410706 -730.489481750667 -0.079258339961 -730.651731129228 -0.162249378560 -730.666851548119 -0.015120418892 -730.672196297486 -0.005344749367 -730.672940063231 -0.000743765744 -730.672955783741 -0.000015720510 -730.672958776400 -0.000002992659 -730.672920338894 0.000038437506 -730.672920467687 -0.000000128793 -730.672920550104 -0.000000082418 -730.672920653571 -0.000000103466 -730.672920661277 -0.000000007706 -730.672920661476 -0.000000000198 -730.672920661525 -0.000000000049 -730.672920661522 0.000000000003 -730.672920662 16 7.269020009458e+02 -3.953785593524e+03 1.370296670995e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389146. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.60D-15 1.00D-09 XBig12= 3.86D+02 7.23D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 7.67D+01 1.41D+00. 99 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 3.65D-01 5.80D-02. 99 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 5.90D-05 6.98D-04. 68 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 1.58D-08 1.56D-05. 3 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 1.60D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 7.91D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 469 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.955 -2.997 175.438 -14.953 12.318 88.859 383.159 -3.819 363.542 -39.619 34.767 147.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2033.800S Tue Mar 6 21:34:06 2018 -18.79210 -18.72482 -9.96502 -9.94767 -9.92807 -9.92709 -9.92105 -9.91909 -9.91810 -9.91482 -9.90087 -9.90074 -9.89687 -9.89561 -9.89460 -9.89354 -9.88602 -0.95252 -0.90014 -0.79341 -0.76425 -0.71852 -0.70726 -0.68243 -0.66102 -0.64364 -0.62512 -0.57746 -0.55189 -0.53484 -0.53250 -0.50658 -0.47990 -0.45875 -0.44916 -0.44207 -0.43141 -0.42071 -0.40183 -0.39156 -0.38548 -0.38311 -0.37691 -0.36751 -0.35979 -0.35559 -0.34028 -0.33048 -0.32249 -0.31421 -0.30626 -0.30353 -0.29161 -0.28469 -0.26525 -0.24592 -0.23747 -0.22634 -0.21439 -0.20920 -0.19380 -0.05996 -0.05196 -0.02771 -0.02264 0.02803 0.06688 0.08439 0.08866 0.09439 0.10097 0.10837 0.11328 0.11659 0.12481 0.12647 0.13042 0.13995 0.14469 0.15294 0.15444 0.16693 0.17124 0.18047 0.18478 0.19337 0.20792 0.21432 0.22512 0.23172 0.24171 0.24597 0.25498 0.25688 0.26828 0.28007 0.28749 0.29035 0.29297 0.29717 0.31721 0.32982 0.33437 0.34045 0.34567 0.34929 0.35291 0.35758 0.35927 0.36595 0.37132 0.37346 0.37972 0.38299 0.39145 0.40407 0.40761 0.40795 0.41183 0.41716 0.43237 0.43469 0.44487 0.45210 0.46027 0.46271 0.47021 0.49473 0.50145 0.50344 0.53295 0.55085 0.55426 0.56527 0.58073 0.60784 0.61263 0.62809 0.63677 0.64267 0.65181 0.66618 0.67790 0.70324 0.72104 0.73653 0.75531 0.76660 0.79115 0.80496 0.82274 0.84033 0.89169 0.90039 0.90731 0.92110 0.93121 0.95130 0.96693 0.97234 1.00298 1.01014 1.03298 1.04741 1.05152 1.07619 1.09261 1.10911 1.12968 1.15611 1.16777 1.17056 1.18107 1.19959 1.24306 1.24853 1.28930 1.30995 1.34342 1.36023 1.43349 1.48306 1.50203 1.62626 1.81093 22.28108 22.35993 22.51436 22.54699 22.56539 22.56856 22.59243 22.62572 22.65923 22.66756 22.68055 22.69490 22.69948 22.77902 22.79435 41.45886 41.58736 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.496940 -0.479211 -0.630362 -0.195683 0.389820 0.431043 0.244762 -0.407722 -0.370346 -0.499075 -0.417882 -0.397477 -0.231747 -0.247241 -0.230545 -0.221935 -0.245560 0.243331 0.231925 0.201117 0.237354 0.231629 0.237899 0.222945 0.222671 0.288555 0.231027 0.232799 0.398723 0.220478 0.221782 0.223891 0.359977 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C C C C C C C -0.098218 -0.119235 -0.155106 0.005434 0.389820 0.431043 0.244762 -0.170368 -0.138718 -0.038231 -0.195212 -0.108922 -0.000720 -0.014443 -0.010067 -0.000153 -0.021669 0.00000 1.60399642e+00 -7.09686978e-01 6.85369576e-02 2.30955249e+02 -2.99702908e+00 1.75438378e+02 -1.49531346e+01 1.23181581e+01 8.88594437e+01 -7.2059 -0.0008 -0.0005 0.0003 3.5820 7.8214 29.7648 33.9277 44.8831 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4168 33.8361 44.7706 78.6839 114.8602 118.8203 185.5158 212.4967 218.8363 282.2825 325.9237 338.7307 362.8052 404.2254 410.2959 413.2576 449.7722 488.8118 492.5577 548.7842 567.5597 598.0468 616.8099 635.7617 706.1725 730.2273 743.8198 767.3442 771.0274 815.2432 838.2321 854.4896 858.1439 861.9761 889.7782 911.7020 925.2432 952.2979 956.5281 978.9561 984.2752 989.5267 992.7018 1000.8908 1015.4276 1027.2699 1048.5632 1078.1608 1099.8775 1144.9660 1168.3096 1173.1680 1177.8105 1179.9193 1197.9289 1206.3470 1228.0784 1234.1277 1272.9720 1286.5518 1291.0856 1305.0551 1322.2698 1356.9466 1381.5791 1386.4059 1424.4515 1435.9278 1436.5561 1460.4367 1479.9272 1483.4135 1485.7004 1584.4301 1594.3846 1609.9845 1614.5707 2916.1284 3001.7170 3012.3630 3061.6865 3098.4647 3101.6457 3109.5769 3118.5001 3121.5735 3135.3624 3139.9393 3154.9887 3162.2286 3175.5696 3181.8513 3571.6445 4.1953 4.5736 4.7577 4.3974 4.3134 4.1953 5.2955 4.6421 4.9833 4.1109 2.3856 2.5957 2.7208 2.8580 2.5926 1.7733 3.2699 3.9527 3.3009 3.0579 4.8874 4.7770 6.4007 5.3738 1.9726 2.1577 3.8896 1.5671 2.1502 2.2225 1.8733 1.7050 1.4750 1.8258 2.0075 3.7037 1.5402 1.5029 1.5445 1.3640 2.7082 5.8309 1.3872 1.4203 3.7334 2.1174 2.2121 1.5831 1.8031 1.1931 1.0819 1.1706 1.1504 1.1421 2.4993 2.1718 2.1801 1.2237 1.2312 1.2099 1.2774 1.2884 1.2583 1.2087 6.2131 7.7939 1.3834 2.2035 2.2031 1.1273 1.5147 2.3181 1.5938 6.5475 6.3065 6.2803 6.1489 1.0836 1.0602 1.0647 1.1018 1.1004 1.0875 1.0883 1.0885 1.0863 1.0929 1.0923 1.0988 1.1004 1.0947 1.0712 1.0663 0.0021 0.0031 0.0056 0.0160 0.0335 0.0349 0.1074 0.1235 0.1406 0.1930 0.1493 0.1755 0.2110 0.2751 0.2571 0.1784 0.3897 0.5565 0.4718 0.5426 0.9276 1.0066 1.4348 1.2797 0.5796 0.6779 1.2679 0.5437 0.7531 0.8703 0.7755 0.7335 0.6400 0.7993 0.9364 1.8138 0.7769 0.8030 0.8326 0.7702 1.5459 3.3639 0.8054 0.8383 2.2681 1.3165 1.4330 1.0842 1.2852 0.9215 0.8701 0.9493 0.9403 0.9369 2.1131 1.8622 1.9372 1.0981 1.1755 1.1799 1.2545 1.2928 1.2962 1.3113 6.9873 8.8265 1.6539 2.6769 2.6788 1.4166 1.9547 3.0054 2.0727 9.6843 9.4455 9.5911 9.4442 5.4290 5.6284 5.6925 6.0854 6.2243 6.1640 6.2003 6.2366 6.2367 6.3301 6.3451 6.4443 6.4834 6.5039 6.3897 8.0140 0.8827 1.3766 2.9819 0.3974 3.2017 1.0281 11.0106 2.7648 1.1655 7.1154 2.2694 21.8259 33.1976 1.5841 12.3940 84.9574 1.0193 10.5186 4.9410 43.1119 11.9633 6.6339 0.2681 3.0648 48.7717 1.3215 14.0225 101.5019 9.7391 14.1320 63.7210 0.5953 0.3632 21.9976 5.8400 98.5540 17.2681 3.4487 21.8111 0.8050 19.3715 0.3052 2.5313 1.4307 50.6362 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